5-[2-(5-butyl-1,3-dioxan-2-yl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine

C22H22F3NO3 — CID 19386394

IUPAC5-[2-(5-butyl-1,3-dioxan-2-yl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine
SMILESCCCCC1COC(C#Cc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)OC1
InChIInChI=1S/C22H22F3NO3/c1-2-3-4-17-14-27-21(28-15-17)12-6-16-5-11-20(26-13-16)18-7-9-19(10-8-18)29-22(23,24)25/h5,7-11,13,17,21H,2-4,14-15H2,1H3
InChIKeyGGWYXWIOIDXNSN-UHFFFAOYSA-N
MW405.42 g/mol
LogP5.18
Rot. Bonds5

About 5-[2-(5-butyl-1,3-dioxan-2-yl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine

5-[2-(5-butyl-1,3-dioxan-2-yl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine (PubChem CID 19386394) has the molecular formula C22H22F3NO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is 5-[2-(5-butyl-1,3-dioxan-2-yl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine.

Molecular Properties

Compound Name5-[2-(5-butyl-1,3-dioxan-2-yl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine
PubChem CID19386394
Molecular FormulaC22H22F3NO3
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Name5-[2-(5-butyl-1,3-dioxan-2-yl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine
SMILESCCCCC1COC(C#Cc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)OC1
InChIInChI=1S/C22H22F3NO3/c1-2-3-4-17-14-27-21(28-15-17)12-6-16-5-11-20(26-13-16)18-7-9-19(10-8-18)29-22(23,24)25/h5,7-11,13,17,21H,2-4,14-15H2,1H3
InChIKeyGGWYXWIOIDXNSN-UHFFFAOYSA-N
XLogP5.18
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-butyl-1,3-dioxan-2-yl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine?
The IUPAC name of 5-[2-(5-butyl-1,3-dioxan-2-yl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine (CID 19386394) is 5-[2-(5-butyl-1,3-dioxan-2-yl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine.
What is the SMILES notation for 5-[2-(5-butyl-1,3-dioxan-2-yl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine?
The canonical SMILES for 5-[2-(5-butyl-1,3-dioxan-2-yl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine is CCCCC1COC(C#Cc2ccc(-c3ccc(OC(F)(F)F)cc3)nc2)OC1.
What is the InChIKey of 5-[2-(5-butyl-1,3-dioxan-2-yl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine?
The InChIKey is GGWYXWIOIDXNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO3/c1-2-3-4-17-14-27-21(28-15-17)12-6-16-5-11-20(26-13-16)18-7-9-19(10-8-18)29-22(23,24)25/h5,7-11,13,17,21H,2-4,14-15H2,1H3.
What are the key properties of 5-[2-(5-butyl-1,3-dioxan-2-yl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine?
5-[2-(5-butyl-1,3-dioxan-2-yl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine has a molecular weight of 405.42 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-butyl-1,3-dioxan-2-yl)ethynyl]-2-[4-(trifluoromethoxy)phenyl]pyridine is sourced from PubChem (CID 19386394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).